GENERAL INFO

Title: 000189882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Br 3 N 2 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -988.477196581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7664 -1.7588 -0.7119 3.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5718 -146.0691 -162.8136 -9.9471 12.6984 -27.2627

JOB |

Energies

Energy Value Units
SCF Done: -988.477217262 Eh
Zero-point correction 0.219410 Eh
Thermal correction to Energy 0.244133 Eh
Thermal correction to Enthalpy 0.245077 Eh
Thermal correction to Gibbs Free Energy 0.158945 Eh
Sum of electronic and zero-point Energies -988.257807 Eh
Sum of electronic and thermal Energies -988.233085 Eh
Sum of electronic and thermal Enthalpies -988.232141 Eh
Sum of electronic and thermal Free Energies -988.318272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4363 -1.9462 1.2359 3.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6560 -137.0650 -174.3894 10.0251 14.8730 17.4208

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